3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol

C13H27NO2 — CID 156808061

IUPAC3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol
SMILESCC(C)CCOC(C)(C)C(O)CN1CC1C
InChIInChI=1S/C13H27NO2/c1-10(2)6-7-16-13(4,5)12(15)9-14-8-11(14)3/h10-12,15H,6-9H2,1-5H3
InChIKeyVYCGPFAMLFOOML-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.89
Rot. Bonds7

About 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol

3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol (PubChem CID 156808061) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol
PubChem CID156808061
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol
SMILESCC(C)CCOC(C)(C)C(O)CN1CC1C
InChIInChI=1S/C13H27NO2/c1-10(2)6-7-16-13(4,5)12(15)9-14-8-11(14)3/h10-12,15H,6-9H2,1-5H3
InChIKeyVYCGPFAMLFOOML-UHFFFAOYSA-N
XLogP1.89
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol
CID 170273314
(2R)-1-[(2S,5R)-4-[(2S)-2-hydroxypropyl]-2,5-dimethylpiperazin-1-yl]propan-2-ol
CID 124524922
1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol
CID 156808054
2-methyl-3-(2-methylaziridin-1-yl)propan-1-amine
CID 59479573
3-ethoxy-3-methyl-1-piperidin-1-ylbutan-2-ol
CID 129311438
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid
CID 135134334
2,2,5-trimethyl-5-(3-methylbutoxy)hexane
CID 123343377
2-(3-methylbutoxy)butan-2-amine
CID 176953255
(2S)-4-[(2-methylpropan-2-yl)oxy]butan-2-ol
CID 154621422
1-(3-methylbutoxy)-2-(4-methylcyclohexyl)ethanol
CID 174965331
(2S)-1-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124776706

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol?
The IUPAC name of 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol (CID 156808061) is 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol.
What is the SMILES notation for 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol?
The canonical SMILES for 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol is CC(C)CCOC(C)(C)C(O)CN1CC1C.
What is the InChIKey of 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol?
The InChIKey is VYCGPFAMLFOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-10(2)6-7-16-13(4,5)12(15)9-14-8-11(14)3/h10-12,15H,6-9H2,1-5H3.
What are the key properties of 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol?
3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol has a molecular weight of 229.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol is sourced from PubChem (CID 156808061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).